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Title: Materials Data on Ti3N2O3 by Materials Project

Abstract

Ti3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are one shorter (1.89 Å) and one longer (2.14 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There is one shorter (1.90 Å) and two longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.92–2.40 Å. In the third Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are one shorter (2.01 Å) and one longer (2.02 Å) Ti–N bond lengths. There are a spread of Ti–O bondmore » distances ranging from 1.96–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-755047
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti3N2O3; N-O-Ti
OSTI Identifier:
1289745
DOI:
https://doi.org/10.17188/1289745

Citation Formats

The Materials Project. Materials Data on Ti3N2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289745.
The Materials Project. Materials Data on Ti3N2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1289745
The Materials Project. 2020. "Materials Data on Ti3N2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1289745. https://www.osti.gov/servlets/purl/1289745. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1289745,
title = {Materials Data on Ti3N2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are one shorter (1.89 Å) and one longer (2.14 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There is one shorter (1.90 Å) and two longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.92–2.40 Å. In the third Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are one shorter (2.01 Å) and one longer (2.02 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms.},
doi = {10.17188/1289745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}